(S)-(+)-3-Methyl-1-pentanol
| Common Name: |
(S)-(+)-3-Methyl-1-pentanol |
| IUPAC Name: |
(3S)-3-methylpentan-1-ol |
| Molecular Formula: |
C6H12O |
| SMILES: |
CCC(C)CCO |
| Inchi: |
1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3/t6-/m0/s1 |
| Inchi Key: |
IWTBVKIGCDZRPL-LURJTMIESA-N |
| Cas No: |
42072-39-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
100.16 |
| Mass (g/mol) |
102.104 |
| Molar Refractivity |
31.64 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
153.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1.264 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
1.415 |
| iLOGP |
1.95 |
| XLOGP3 |
1.24 |
| WLOGP |
1.33 |
| MLOGP |
1.39 |
| ESOL Log S |
-1.04 |
| ESOL Solubility (mg/ml) |
9.05 |
| ESOL Solubility (mol/l) |
0.09 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.26 |
| Ali Solubility (mg/ml) |
5.47 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.92 |
| Silicos-IT Solubility (mg/ml) |
12.1 |
| Silicos-IT Solubility (mol/l) |
0.12 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.03 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.787 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.414 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
